N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3-thiadiazole-4-carboxamide

• ChemBase ID: 643317
• Molecular Formular: C14H13N5O2S
• Molecular Mass: 315.35032
• Monoisotopic Mass: 315.07899568
• SMILES: n1c(noc1CN(C(=O)c1nnsc1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1csnn1)C
• InChI: InChI=1S/C14H13N5O2S/c1-9-4-3-5-10(6-9)13-15-12(21-17-13)7-19(2)14(20)11-8-22-18-16-11/h3-6,8H,7H2,1-2H3
• InChIKey: AYARWKHPCRAXCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3-thiadiazole-4-carboxamide
• IUPAC Traditional name: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3-thiadiazole-4-carboxamide
• Synonyms: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3-thiadiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4971852
• LogD (pH = 7.4): 2.4971855
• Log P: 2.4971855
• Molar Refractivity: 93.8638 cm^3
• Polarizability: 30.611038 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.7
• LOG S: -2.09
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4